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MAYBRIDGE-ZINC00128755

 MMsINC code: MMs02136823
Type: Neutral
Formula: C17H15Cl2N2S+
SMILES:   Clc1ccc(cc1)-c1n(C)c(SCc2ccc(Cl)cc2)[nH+]c1
InChI:   InChI=1/C17H14Cl2N2S/c1-21-16(13-4-8-15(19)9-5-13)10-20-17(21)22-11-12-2-6-14(18)7-3-12/h2-10H,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.293 g/mol  logS: -7.11352  SlogP: 5.7309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433744  Sterimol/B1: 2.54709  Sterimol/B2: 3.01422  Sterimol/B3: 4.24641
  Sterimol/B4: 5.99524  Sterimol/L: 20.0459 
 
 Surface and Volume Properties
  Accessible surface: 600.425  Positive charged surface: 305.71  Negative charged surface: 294.715  Volume: 316.375
  Hydrophobic surface: 493.205  Hydrophilic surface: 107.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02136824
MAYBRIDGE-ZINC00128755